N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine

C60H97NO5 — CID 101093155

IUPACN-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C60H97NO5/c1-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-38-47-61-48-39-27-24-21-18-15-13-16-19-22-25-28-40-49-62-60-59(65-52-56-45-36-31-37-46-56)58(64-51-55-43-34-30-35-44-55)57(53(2)66-60)63-50-54-41-32-29-33-42-54/h29-37,41-46,53,57-61H,3-28,38-40,47-52H2,1-2H3/t53-,57-,58+,59+,60+/m0/s1
InChIKeyZTIQAKWLYQAZGL-VKUSPEOZSA-N
MW912.44 g/mol
LogP16.43
Rot. Bonds43

About N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine

N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine (PubChem CID 101093155) has the molecular formula C60H97NO5 and a molecular weight of 912.44 g/mol. Its IUPAC name is N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
PubChem CID101093155
Molecular FormulaC60H97NO5
Molecular Weight912.44 g/mol
Exact Mass911.74
IUPAC NameN-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C60H97NO5/c1-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-38-47-61-48-39-27-24-21-18-15-13-16-19-22-25-28-40-49-62-60-59(65-52-56-45-36-31-37-46-56)58(64-51-55-43-34-30-35-44-55)57(53(2)66-60)63-50-54-41-32-29-33-42-54/h29-37,41-46,53,57-61H,3-28,38-40,47-52H2,1-2H3/t53-,57-,58+,59+,60+/m0/s1
InChIKeyZTIQAKWLYQAZGL-VKUSPEOZSA-N
XLogP16.43
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.44
LogP ≤ 516.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10099141
6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexanal
CID 101385831
4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
CID 102014544
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
CID 142651426
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475

Frequently Asked Questions

What is the IUPAC name of N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine?
The IUPAC name of N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine (CID 101093155) is N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine.
What is the SMILES notation for N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine?
The canonical SMILES for N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine is CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine?
The InChIKey is ZTIQAKWLYQAZGL-VKUSPEOZSA-N. The full InChI is InChI=1S/C60H97NO5/c1-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-38-47-61-48-39-27-24-21-18-15-13-16-19-22-25-28-40-49-62-60-59(65-52-56-45-36-31-37-46-56)58(64-51-55-43-34-30-35-44-55)57(53(2)66-60)63-50-54-41-32-29-33-42-54/h29-37,41-46,53,57-61H,3-28,38-40,47-52H2,1-2H3/t53-,57-,58+,59+,60+/m0/s1.
What are the key properties of N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine?
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine has a molecular weight of 912.44 g/mol, XLogP of 16.43, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine is sourced from PubChem (CID 101093155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).